
 CHEMBL39173

 53 53  0  0  0  0  0  0  0  0999 V2000
    2.2765    5.6082    2.3585 C   0  0  0  0  0
    2.8086    4.2448    2.7585 C   0  0  0  0  0
    3.6125    3.6072    1.6366 C   0  0  0  0  0
    3.1376    3.5131    0.5029 O   0  0  0  0  0
    5.0394    3.1311    1.9762 C   0  0  0  0  0
    4.9761    2.0427    3.0469 C   0  0  0  0  0
    5.7251    2.5378    0.8654 O   0  0  0  0  0
    6.5450    3.3436    0.1145 C   0  0  0  0  0
    6.2291    4.6886   -0.1437 C   0  0  0  0  0
    7.0458    5.4934   -0.9486 C   0  0  0  0  0
    8.2510    4.9555   -1.4207 C   0  0  0  0  0
    8.5585    3.6126   -1.2138 C   0  0  0  0  0
    7.6990    2.7840   -0.4716 C   0  0  0  0  0
    8.0995    1.3399   -0.3936 C   0  0  0  0  0
    8.9474    0.9053   -1.1687 O   0  0  0  0  0
    7.4778    0.5558    0.5459 N   0  0  0  0  0
    7.7478   -0.8631    0.6998 C   0  0  0  0  0
    8.4810   -1.1956    2.0158 C   0  0  0  0  0
    9.8353   -0.6243    2.1398 N   0  0  0  0  0
   10.3351   -0.6567    3.5191 C   0  0  0  0  0
    9.7191    0.4645    4.3515 C   0  0  0  0  0
   10.8041   -1.1977    1.1886 C   0  0  0  0  0
   11.0234   -2.7074    1.2686 C   0  0  0  0  0
    9.3554    5.9279   -2.3288 Cl  0  0  0  0  0
    6.7350    6.8613   -1.0847 N   0  0  0  0  0
    1.6622    6.0268    3.1621 H   0  0  0  0  0
    1.6631    5.5517    1.4539 H   0  0  0  0  0
    3.1004    6.3022    2.1613 H   0  0  0  0  0
    1.9878    3.5657    3.0117 H   0  0  0  0  0
    3.4342    4.3607    3.6485 H   0  0  0  0  0
    5.6055    3.9814    2.3767 H   0  0  0  0  0
    4.4226    1.1702    2.6811 H   0  0  0  0  0
    4.4955    2.3878    3.9664 H   0  0  0  0  0
    5.9849    1.6970    3.2992 H   0  0  0  0  0
    5.3175    5.1297    0.2464 H   0  0  0  0  0
    9.4744    3.2025   -1.6370 H   0  0  0  0  0
    6.7669    0.9811    1.1250 H   0  0  0  0  0
    8.2919   -1.2469   -0.1682 H   0  0  0  0  0
    6.7693   -1.3561    0.7103 H   0  0  0  0  0
    8.5040   -2.2839    2.1494 H   0  0  0  0  0
    7.8470   -0.8129    2.8242 H   0  0  0  0  0
   11.4201   -0.4923    3.5323 H   0  0  0  0  0
   10.1561   -1.6287    3.9942 H   0  0  0  0  0
    9.8571    1.4359    3.8634 H   0  0  0  0  0
   10.2033    0.5128    5.3321 H   0  0  0  0  0
    8.6486    0.3149    4.5189 H   0  0  0  0  0
   11.7727   -0.6998    1.3281 H   0  0  0  0  0
   10.5122   -0.9409    0.1648 H   0  0  0  0  0
   11.2641   -3.0335    2.2849 H   0  0  0  0  0
   11.8604   -2.9949    0.6230 H   0  0  0  0  0
   10.1440   -3.2601    0.9239 H   0  0  0  0  0
    5.7376    7.0483   -1.1366 H   0  0  0  0  0
    7.2412    7.2905   -1.8593 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39173

>  <PubChem CID>
14116902

>  <Formula>
C18H28ClN3O3

>  <Molecular Weight>
369.890000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-oxopentan-2-yloxy)benzamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(=O)C(C)OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N

>  <Isomeric SMILES>
CCC(=O)C(C)OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N

>  <InChI Std. ID>
InChI=1S/C18H28ClN3O3/c1-5-16(23)12(4)25-17-11-15(20)14(19)10-13(17)18(24)21-8-9-22(6-2)7-3/h10-12H,5-9,20H2,1-4H3,(H,21,24)

>  <InChI Key>
SCZOBUCEGRITKJ-UHFFFAOYSA-N

